Chemical Modelling: Applications and Theory, Volume 1Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers. |
Contents
Electric Multipoles Polarizabilities and Hyperpolarizabilities | 1 |
Atomic Structure Computations | 30 |
By T E Simos | 38 |
PredictorCorrector Methods | 46 |
Theory for Constructing Methods with Constant | 84 |
Atoms in Molecules | 143 |
Chemical Bonding | 171 |
Modelling Biological Systems | 199 |
74 | 279 |
DensityFunctional Theory | 306 |
Applications and Theory Volume 1 | 344 |
Manybody Perturbation Theory and Its Application to | 364 |
Expansions | 371 |
New Developments on the Quantum Theory of Large Molecules | 453 |
Correlation Corrected Energy Band Structures | 464 |
Application of First Principles Density Functional Theory | 474 |
Relativistic Pseudopotential Calculations 1993June 1999 | 239 |
18 | 264 |
Conformational Solitons in DNA and Their Possible Role | 496 |
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Common terms and phrases
ab initio algebraic order method analysis approximation Avdelas Balasubramanian basis sets bond lengths calculations Chem chemical Chemistry coefficients Comp complexes compounds computational core density-functional Derived by Simos dimer dipole Dolg eigenvalues electron correlation electron density electrostatic experimental exponentially-fitted methods Figure free energy Hartree-Fock hybrid hydrogen bond hyperpolarizability initio Inorg integrates exactly interactions interval of periodicity kcal Laplacian Lett ligands matrix method of Simos molecular dynamics molecules obtained orbitals Organometallics P-stable methods P. L. A. Popelier parameters perturbation theory phase-lag of order Phys polarizability potential problem properties proton pseudo-orbital pseudopotentials QM/MM Quantum Chem quantum mechanical R. F. W. Bader Raptis reaction relativistic Reproduced by permission Schrödinger equation Section simulations solution Stoll Struct structure T.E. Simos Theochem theoretical topological total energy valence values wavefunction Yn+1